MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03279351

Type: Neutral
Formula: C₁₄H₁₅NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)\C(=C\OCC)\C1OCC

InChI:

InChI=1/C14H15NO6/c1-3-19-8-11-13(16)10-7-9(15(17)18)5-6-12(10)21-14(11)20-4-2/h5-8,14H,3-4H2,1-2H3/b11-8-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5743 kcal/mol

Physical Properties
Molecular Weight: 293.275 g/mol	logS: -3.66005	SlogP: 2.4529	Reactive groups: 1

Topological Properties
Globularity: 0.0217745	Sterimol/B1: 2.6199	Sterimol/B2: 3.08009	Sterimol/B3: 3.24832
Sterimol/B4: 6.49611	Sterimol/L: 16.0362

Surface and Volume Properties
Accessible surface: 507.95	Positive charged surface: 289.737	Negative charged surface: 218.213	Volume: 262.375
Hydrophobic surface: 342.553	Hydrophilic surface: 165.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.